benzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride

C20H30ClN3O4 — CID 69314997

IUPACbenzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride
SMILESCl.O=C(NC1(C(=O)NC2CCNCC2O)CCCCC1)OCc1ccccc1
InChIInChI=1S/C20H29N3O4.ClH/c24-17-13-21-12-9-16(17)22-18(25)20(10-5-2-6-11-20)23-19(26)27-14-15-7-3-1-4-8-15;/h1,3-4,7-8,16-17,21,24H,2,5-6,9-14H2,(H,22,25)(H,23,26);1H
InChIKeyZNQJIRJMESWMFK-UHFFFAOYSA-N
MW411.93 g/mol
LogP1.88
Rot. Bonds5

About benzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride

benzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride (PubChem CID 69314997) has the molecular formula C20H30ClN3O4 and a molecular weight of 411.93 g/mol. Its IUPAC name is benzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride
PubChem CID69314997
Molecular FormulaC20H30ClN3O4
Molecular Weight411.93 g/mol
Exact Mass411.19
IUPAC Namebenzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride
SMILESCl.O=C(NC1(C(=O)NC2CCNCC2O)CCCCC1)OCc1ccccc1
InChIInChI=1S/C20H29N3O4.ClH/c24-17-13-21-12-9-16(17)22-18(25)20(10-5-2-6-11-20)23-19(26)27-14-15-7-3-1-4-8-15;/h1,3-4,7-8,16-17,21,24H,2,5-6,9-14H2,(H,22,25)(H,23,26);1H
InChIKeyZNQJIRJMESWMFK-UHFFFAOYSA-N
XLogP1.88
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(3S,4R)-3-aminopiperidin-4-yl]carbamate
CID 118048951
1-(benzylcarbamoylamino)-N-(3-methylpiperidin-4-yl)cyclopentane-1-carboxamide;hydrochloride
CID 120557905
benzyl N-[1-[[1-(2-amino-4-fluorophenyl)-3-hydroxypiperidin-4-yl]carbamoyl]cyclohexyl]carbamate
CID 69315476
benzyl N-[(3S,4R)-4-methylpiperidin-3-yl]carbamate
CID 97357162
methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate
CID 10690938
benzyl N-(3-azabicyclo[4.1.0]heptan-7-yl)carbamate
CID 117045629
1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride
CID 154906200
benzyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate;hydrochloride
CID 134819032
1-(benzylcarbamoylamino)-N-pyrrolidin-3-ylcyclopentane-1-carboxamide
CID 119449553
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(2-phenylmethoxyphenyl)acetamide;hydrochloride
CID 154897273
(2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid
CID 24740123

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride (CID 69314997) is benzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride is Cl.O=C(NC1(C(=O)NC2CCNCC2O)CCCCC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride?
The InChIKey is ZNQJIRJMESWMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4.ClH/c24-17-13-21-12-9-16(17)22-18(25)20(10-5-2-6-11-20)23-19(26)27-14-15-7-3-1-4-8-15;/h1,3-4,7-8,16-17,21,24H,2,5-6,9-14H2,(H,22,25)(H,23,26);1H.
What are the key properties of benzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride?
benzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride has a molecular weight of 411.93 g/mol, XLogP of 1.88, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride is sourced from PubChem (CID 69314997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).